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Accelerating Polymer Development with AI

Image credits: new.nsf.gov
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Polymers, a macromolecule within materials science and engineering, play a pervasive role in daily life. They offer adaptability and are customisable to acquire specific and desirable properties, such as flexibility, water resistance, or electrical conductivity.

This versatility finds application in an array of products we encounter, from the nonstick cookware that simplifies our culinary adventures to the construction materials that shape our built environment, where polymers like polytetrafluoroethylene and polyvinyl chloride prominently feature.

However, polymers have their challenges, particularly when identifying the ideal combinations of materials to engineer the most effective and tailored polymers. The scope for potential material combinations is virtually boundless.

Fortunately, the landscape is evolving with the advent of cutting-edge technology. By adopting machine learning, this development has the potential to utterly transform how scientists and manufacturers navigate the sprawling chemical space, allowing them to pinpoint and craft these pivotal polymers with greater precision and efficiency than ever before.

Engineer Rampi Ramprasad conceived and directed the project. The primary goal of the new tool is to address the challenges associated with exploring the vast chemical space of polymers. PolyBERT, its name, has undergone extensive training using a comprehensive dataset containing 80 million polymer chemical structures. Consequently, it has become proficient in deciphering the intricate language of polymers.

Ramprasad stated, “This represents a pioneering application of language models in the field of polymer informatics. While natural language models are commonly employed to extract materials data from literature, our objective here is to apply such capabilities to comprehend the intricate grammar and syntax governing the assembly of atoms in polymer formation.”

PolyBERT approaches chemical structures and atomic connections as a specialised form of chemical communication, utilising cutting-edge techniques inspired by natural language processing to glean the most significant insights from these structures. Employing a Transformer architecture like that found in natural language models, it excels at capturing intricate patterns and relationships while mastering the grammar and syntax that govern atomic arrangements within polymer structures and beyond.

An impressive attribute of PolyBERT is its speed. Compared to traditional methodologies, PolyBERT outpaces them by more than two orders of magnitude in processing velocity. This rapid processing capacity positions PolyBERT as an invaluable tool within high-throughput polymer informatics pipelines. It enables swift and efficient screening of extensive polymer landscapes, offering researchers a powerful means to explore and analyse vast datasets quickly and effectively. This newfound speed and efficiency hold the potential to significantly accelerate advancements in the field of polymer research and development.

The researchers anticipate that the computation time required for polyBERT fingerprints will see further enhancements due to advancements in graphics processing unit (GPU) technology.

Debora Rodrigues, a programme director within NSF’s Directorate for Technology, Innovation, and Partnerships, explained that researchers are developing a novel artificial intelligence tool. This tool is designed to address the challenge of identifying the most effective polymer combinations, and it utilises artificial intelligence to achieve this goal. The device is trained on an extensive 80 million polymer chemical structures dataset. This approach enables the swift screening of diverse polymers without requiring labour-intensive laboratory experiments.

PARTNER

Qlik’s vision is a data-literate world, where everyone can use data and analytics to improve decision-making and solve their most challenging problems. A private company, Qlik offers real-time data integration and analytics solutions, powered by Qlik Cloud, to close the gaps between data, insights and action. By transforming data into Active Intelligence, businesses can drive better decisions, improve revenue and profitability, and optimize customer relationships. Qlik serves more than 38,000 active customers in over 100 countries.

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As a Titanium Black Partner of Dell Technologies, CTC Global Singapore boasts unparalleled access to resources.

Established in 1972, we bring 52 years of experience to the table, solidifying our position as a leading IT solutions provider in Singapore. With over 300 qualified IT professionals, we are dedicated to delivering integrated solutions that empower your organization in key areas such as Automation & AI, Cyber Security, App Modernization & Data Analytics, Enterprise Cloud Infrastructure, Workplace Modernization and Professional Services.

Renowned for our consulting expertise and delivering expert IT solutions, CTC Global Singapore has become the preferred IT outsourcing partner for businesses across Singapore.

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Planview has one mission: to build the future of connected work. Our solutions enable organizations to connect the business from ideas to impact, empowering companies to accelerate the achievement of what matters most. Planview’s full spectrum of Portfolio Management and Work Management solutions creates an organizational focus on the strategic outcomes that matter and empowers teams to deliver their best work, no matter how they work. The comprehensive Planview platform and enterprise success model enables customers to deliver innovative, competitive products, services, and customer experiences. Headquartered in Austin, Texas, with locations around the world, Planview has more than 1,300 employees supporting 4,500 customers and 2.6 million users worldwide. For more information, visit www.planview.com.

SUPPORTING ORGANISATION

SIRIM is a premier industrial research and technology organisation in Malaysia, wholly-owned by the Minister​ of Finance Incorporated. With over forty years of experience and expertise, SIRIM is mandated as the machinery for research and technology development, and the national champion of quality. SIRIM has always played a major role in the development of the country’s private sector. By tapping into our expertise and knowledge base, we focus on developing new technologies and improvements in the manufacturing, technology and services sectors. We nurture Small Medium Enterprises (SME) growth with solutions for technology penetration and upgrading, making it an ideal technology partner for SMEs.

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HashiCorp provides infrastructure automation software for multi-cloud environments, enabling enterprises to unlock a common cloud operating model to provision, secure, connect, and run any application on any infrastructure. HashiCorp tools allow organizations to deliver applications faster by helping enterprises transition from manual processes and ITIL practices to self-service automation and DevOps practices. 

PARTNER

IBM is a leading global hybrid cloud and AI, and business services provider. We help clients in more than 175 countries capitalize on insights from their data, streamline business processes, reduce costs and gain the competitive edge in their industries. Nearly 3,000 government and corporate entities in critical infrastructure areas such as financial services, telecommunications and healthcare rely on IBM’s hybrid cloud platform and Red Hat OpenShift to affect their digital transformations quickly, efficiently and securely. IBM’s breakthrough innovations in AI, quantum computing, industry-specific cloud solutions and business services deliver open and flexible options to our clients. All of this is backed by IBM’s legendary commitment to trust, transparency, responsibility, inclusivity and service.